5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

C18H17BrClNO — CID 175254414

IUPAC5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2C=O)cc1
InChIInChI=1S/C18H17BrClNO/c1-2-12-3-5-13(6-4-12)9-21-10-14-7-15(19)8-16(20)18(14)17(21)11-22/h3-8,11,17H,2,9-10H2,1H3
InChIKeyZAVYJABYJOCZIJ-UHFFFAOYSA-N
MW378.70 g/mol
LogP4.92
Rot. Bonds4

About 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 175254414) has the molecular formula C18H17BrClNO and a molecular weight of 378.70 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID175254414
Molecular FormulaC18H17BrClNO
Molecular Weight378.70 g/mol
Exact Mass377.02
IUPAC Name5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2C=O)cc1
InChIInChI=1S/C18H17BrClNO/c1-2-12-3-5-13(6-4-12)9-21-10-14-7-15(19)8-16(20)18(14)17(21)11-22/h3-8,11,17H,2,9-10H2,1H3
InChIKeyZAVYJABYJOCZIJ-UHFFFAOYSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.70
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526546
7-Chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526613
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637
7-Chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526691
5-Bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539930
5-Bromo-7-chloro-2-(4-ethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949761
2-[1-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-3-oxopropan-2-yl]-3-chlorobenzonitrile
CID 138511067
6-Bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole
CID 151532667
7-Bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526547
5-Bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526588
5-Bromo-7-chloro-2-[(4-chlorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526589
2-Benzyl-4-chloro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526596

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 175254414) is 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is CCc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2C=O)cc1.
What is the InChIKey of 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is ZAVYJABYJOCZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO/c1-2-12-3-5-13(6-4-12)9-21-10-14-7-15(19)8-16(20)18(14)17(21)11-22/h3-8,11,17H,2,9-10H2,1H3.
What are the key properties of 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 378.70 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 175254414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).